N-(furan-2-ylmethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide

• ChemBase ID: 432614
• Molecular Formular: C29H31N3O5
• Molecular Mass: 501.57354
• Monoisotopic Mass: 501.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2occc2)C)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C29H31N3O5/c1-30(19-23-10-6-16-37-23)27(33)21-8-5-14-31(18-21)25-12-4-11-24-26(25)29(35)32(28(24)34)15-13-20-7-3-9-22(17-20)36-2/h3-4,6-7,9-12,16-17,21H,5,8,13-15,18-19H2,1-2H3
• InChIKey: ZIDAEQSZAOJORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-3-carboxamide
• Synonyms: N-(2-furylmethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5347145
• LogD (pH = 7.4): 3.5347528
• Log P: 3.5347533
• Molar Refractivity: 141.3179 cm^3
• Polarizability: 52.750786 Å^3
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.96
• LOG S: -5.41
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 7